Conform ational sta bility, mo lecular structure, and Intra molecular hydrogen B onding of (Z) -۴, ۶-d ioxo-۶-ph enylhex-۲ -enoic ac id [ZDPE A]

ȕ-Dic arbonyl co mpounds are capable of keto–eno l tautomerism; the tautomers exist in equili brium with e ach other ( Fig. ۱). The position of the keto–eno l equilibriu m for this class of comp ounds differs according to electron ic characteristics of the substitue nts. The cis–enol form of ȕ-dicarb onyl compounds are stabilized by a strong intramolecular hydrogen bond (IHB) with a doub le minimum character.Meth ods:All the computations in the present study were performed usin g GAUSSIA N ۹۸W pro gram suite .All possible enol and keto confor mations of (Z) -۴,۶-dioxo-۶-phenylhex-۲-enoic acid [ZDP EA] were fully optimized at the B۳L YP level using ۶-۳۱۱++ G** basis set.

کلیدواژه ها:

Intram olecular hydrogen bond ing ، ȕ-Dicarbonyl ، mol ecular conformer ، (Z) -۴ ، ۶-dioxo -۶-phenylhex-۲-enoic acid